tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane

C28H39Cl2NOSi — CID 89482142

About tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane

tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane (PubChem CID 89482142) has the molecular formula C28H39Cl2NOSi and a molecular weight of 504.62 g/mol. Its IUPAC name is tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane
• PubChem CID: 89482142
• Molecular Formula: C28H39Cl2NOSi
• Molecular Weight: 504.62 g/mol
• Exact Mass: 503.22
• IUPAC Name: tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](N2CCCC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H39Cl2NOSi/c1-28(2,3)33(4,5)32-25-16-15-24(19-25)31-17-7-10-26(21-8-6-9-23(30)18-21)27(31)20-11-13-22(29)14-12-20/h6,8-9,11-14,18,24-27H,7,10,15-17,19H2,1-5H3/t24-,25+,26?,27?/m0/s1
• InChIKey: UCELCQTVAXDWBK-YCLMQULZSA-N
• XLogP: 8.86
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane (CID 89482142) is tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](N2CCCC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane?

The InChIKey is UCELCQTVAXDWBK-YCLMQULZSA-N. The full InChI is InChI=1S/C28H39Cl2NOSi/c1-28(2,3)33(4,5)32-25-16-15-24(19-25)31-17-7-10-26(21-8-6-9-23(30)18-21)27(31)20-11-13-22(29)14-12-20/h6,8-9,11-14,18,24-27H,7,10,15-17,19H2,1-5H3/t24-,25+,26?,27?/m0/s1.

What are the key properties of tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane?

tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane has a molecular weight of 504.62 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R,3S)-3-[3-(3-chlorophenyl)-2-(4-chlorophenyl)piperidin-1-yl]cyclopentyl]oxy-dimethylsilane is sourced from PubChem (CID 89482142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).